Dataset

Procyanidin B1; LC-ESI-QTOF; MS2

This MassBank record with Accession MSBNK-RIKEN-PR302347 contains the MS2 mass spectrum of Procyanidin B1 with the InChIkey XFZJEEAOWLFHDH-UKWJTHFESA-N.

Chemical Information

molecular Image
InChI InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2/t22-,26+,27+,28+,29+/m0/s1
SMILES C1[C@@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O
InChI Key XFZJEEAOWLFHDH-UKWJTHFESA-N
Molecular Formula C30H26O12
Exact Mass 578.142 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-RIKEN-PR302347
Version
Author
Maintainer
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MetadataPublished 2019-03-28
Related Molecule
  • (2R,3S)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    J56.252A Nikkaji
    HY-N0795 MedChemExpress
    LMPK12030001 LipidMaps
    68760 Brenda
    CHEMBL504937 ChEMBL
    MTBLC75633 Metabolights
    HMDB0029754 Human Metabolome Database
    ZINC000026490620 ZINC
    CB3753343 ChemicalBook
    75633 ChEBI
    11250133 PubChem
    16334820 PubChem: Thomson Pharma
    60021293 NMRShiftDB
    0566J48E7X FDA SRS
    SCHEMBL676745 SureChEMBL
    PD057818 ProbesDrugs
    487364 eMolecules
    The data in this table is sourced from UniChem at EBI.